benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C46H57FN8O9 — CID 170836014

IUPACbenzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCN(CC2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)C[C@@H]1CCNC1=O
InChIInChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8+/t31-,32+,36-,37?/m0/s1
InChIKeyOZVSHTNTPRENCA-HNPIODEQSA-N
MW885.01 g/mol
LogP2.50
Rot. Bonds15

About benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 170836014) has the molecular formula C46H57FN8O9 and a molecular weight of 885.01 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID170836014
Molecular FormulaC46H57FN8O9
Molecular Weight885.01 g/mol
Exact Mass884.42
IUPAC Namebenzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCN(CC2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)C[C@@H]1CCNC1=O
InChIInChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8+/t31-,32+,36-,37?/m0/s1
InChIKeyOZVSHTNTPRENCA-HNPIODEQSA-N
XLogP2.50
TPSA206.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.01
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 170836014) is benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCN(CC2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)C[C@@H]1CCNC1=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OZVSHTNTPRENCA-HNPIODEQSA-N. The full InChI is InChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8+/t31-,32+,36-,37?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 885.01 g/mol, XLogP of 2.50, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E,2S)-5-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 170836014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).